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Pigment Red 49:1
CAS: 1103-38-4 | C20H14BaN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1103-38-4
Molecular Formula:
C20H14BaN2O4S
Molecular Mass:
515.74 g/mol
Names and Synonyms:
Pigment Red 49:1
1-Naphthalenesulfonic acid, 2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-, barium salt (2:1)
C.I. Pigment Red 49, barium salt (2:1)
1-Naphthalenesulfonic acid, 2-[(2-hydroxy-1-naphthalenyl)azo]-, barium salt (2:1)
C.I. Pigment Red 49, barium salt
1883 Red
Barium Lithol
Calcotone Red B
Dainichi Lithol Red R
Eljon Lithol Red MS
Irgalite Red BRL
Isol Red 3BK
Isol Red Toner GB
Isol Red Toner RB
Isol Tobias Red 3BK
Isol Tobias Red GB
Isol Tobias Red RB
Light Red RB
Light Red RCN
Lithol Red 18959
Lithol Red 27965
Lithol Red Barium Toner
Poster Red
Red Toner YTA
Lithol Red 22060
Sanyo Fast Red NN
Sanyo Lacquer Red RN
Sanyo Lithol Red R
Vulcanosine Red RBKX
D and C Red No. 12
Barium Lithol Red
C.I. Pigment Red 49:1
Symuler Red 2R BA salt
Barium 2-(2-hydroxy-1-naphthylazo)-1-naphthalenesulfonate
Red No. 207
Pigment Red 49:1
Lithol Red RL .56
Japan Red 207
Japan Red No. 207
Seikafast Red LR 116
Symuler Red 3016
C.I. 15630:1
Lithol Red D 4469
D&C Red No. 12
Sunbrite Red 210-4200
D&C Red No. 12 barium lake
Sunbrite Red 49:1
Seikafast Red 116
Lithol Scarlet 198
Lithol Scarlet LB 198
PR 49:1
Identifiers:
SMILES:
O=S(=O)(O)c1c(N=Nc2c(O)ccc3ccccc23)ccc2ccccc12.[Ba]
InChI:
InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 515.74 g/mol | CAS Common Chemistry |
| 515.7370000000001 g/mol | RDKit | |
| 515.972675128 g/mol | RDKit | |
| Canonical SMILES | [Ba].O=S(=O)(O)C1=C(N=NC2=C(O)C=CC=3C=CC=CC32)C=CC=4C=CC=CC41 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14N2O4S.Ba/c23-18-12-10-13-5-1-3-7-15(13)19(18)22-21-17-11-9-14-6-2-4-8-16(14)20(17)27(24,25)26;/h1-12,23H,(H,24,25,26); | CAS Common Chemistry |
| InChI Key | InChIKey=IKWHLVAHPTZGKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Red 49:1 | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
| LogP | 4.979900000000003 | RDKit |
| Molar Refractivity | 109.30540000000003 | RDKit |
